[6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate

C26H27FO5S — CID 145041959

IUPAC[6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate
SMILESCC(=O)OC1CC(c2ccc(C)c(Cc3ccc(C4=CCC(F)C=C4)s3)c2)OC(CO)C1=O
InChIInChI=1S/C26H27FO5S/c1-15-3-4-18(22-13-23(31-16(2)29)26(30)24(14-28)32-22)11-19(15)12-21-9-10-25(33-21)17-5-7-20(27)8-6-17/h3-7,9-11,20,22-24,28H,8,12-14H2,1-2H3
InChIKeyYJLXEEOFVDVGFF-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.65
Rot. Bonds6

About [6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate

[6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate (PubChem CID 145041959) has the molecular formula C26H27FO5S and a molecular weight of 470.56 g/mol. Its IUPAC name is [6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate.

Molecular Properties

Compound Name[6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate
PubChem CID145041959
Molecular FormulaC26H27FO5S
Molecular Weight470.56 g/mol
Exact Mass470.16
IUPAC Name[6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate
SMILESCC(=O)OC1CC(c2ccc(C)c(Cc3ccc(C4=CCC(F)C=C4)s3)c2)OC(CO)C1=O
InChIInChI=1S/C26H27FO5S/c1-15-3-4-18(22-13-23(31-16(2)29)26(30)24(14-28)32-22)11-19(15)12-21-9-10-25(33-21)17-5-7-20(27)8-6-17/h3-7,9-11,20,22-24,28H,8,12-14H2,1-2H3
InChIKeyYJLXEEOFVDVGFF-UHFFFAOYSA-N
XLogP4.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate
CID 145042062
[3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 123314012
[(3R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 70971388
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-cyanophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 145075029
(2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol
CID 144753931
(2S,3R,4S,6S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;formaldehyde
CID 144864989
[(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 154630281
2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123753339
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 86601076
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol
CID 118458003
sodium;[(3S,4R,5S,6R)-5-acetyloxy-2-[3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate;methanolate;(3R,4R,5S,6R)-2-[3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 159717135
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763

Frequently Asked Questions

What is the IUPAC name of [6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate?
The IUPAC name of [6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate (CID 145041959) is [6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate.
What is the SMILES notation for [6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate?
The canonical SMILES for [6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate is CC(=O)OC1CC(c2ccc(C)c(Cc3ccc(C4=CCC(F)C=C4)s3)c2)OC(CO)C1=O.
What is the InChIKey of [6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate?
The InChIKey is YJLXEEOFVDVGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO5S/c1-15-3-4-18(22-13-23(31-16(2)29)26(30)24(14-28)32-22)11-19(15)12-21-9-10-25(33-21)17-5-7-20(27)8-6-17/h3-7,9-11,20,22-24,28H,8,12-14H2,1-2H3.
What are the key properties of [6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate?
[6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate has a molecular weight of 470.56 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate is sourced from PubChem (CID 145041959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).